def get_mu_range(mpid, ext_elts=[]):
if 'hse' in mpid:
mpid = mpid.split('_')[0]
try:
entry = m.get_entry_by_material_id(mpid)
in_MP = True
except:
from high_throughput.defects.database import TasksOperater
in_MP = False
TO = TasksOperater()
id_ = TO.groups['bulk'][mpid][0]
rec = TO.collection.find_one({'_id':id_},['output'])
stru_tmp =Structure.from_dict(rec['output']['crystal'])
energy = rec['output']['final_energy']
entry = PDEntry(stru_tmp.composition, energy)
elts = [i.symbol for i in entry.composition.elements]
for i in ext_elts:
elts.append(i)
entries = m.get_entries_in_chemsys(elts)
if not in_MP:
entries.append(entry)
for entry in entries:
entry.correction = 0.0
pd=PhaseDiagram(entries)
pda=PDAnalyzer(pd)
chempots={}
decompositions=pda.get_decomposition(entry.composition).keys()
decomposition_inds=[pd.qhull_entries.index(entry) for entry in decompositions]
facets_around=[]
for facet in pd.facets:
is_facet_around=True
for ind in decomposition_inds:
if ind not in facet:
is_facet_around=False
if is_facet_around==True:
facets_around.append(facet)
for facet in facets_around:
s=[]
for ind in facet:
s.append(str(pd.qhull_entries[ind].name))
s.sort()
chempots['-'.join(s)]=pda.get_facet_chempots(facet)
chempots={i:{j.symbol:chempots[i][j] for j in chempots[i]} for i in chempots}
return chempots
